DFT study on two isomers of molecule C24H16: Two hexaprismanes linked by four carbon-carbon single bonds

Quantum-chemical calculations on two isomers of molecule C24H16 in which two hexaprismanes are linked by four carbon-carbon single bonds have been performed using density functional theory (DFT) method. The geometric structures, vibrational frequencies, and vertical ionization energy as well as vertical electron affinity of isomer I and isomer II have been obtained at the B3LYP/6-31G∗∗ level of theory. Meanwhile, the present paper has also computed the enthalpies of formation and strain energies for two isomers so as to evaluate their stability from a thermodynamic point of view.